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2025-04-16T17:41:29
DS_gzbvdicu231p_0
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DS_gzbvdicu231p_0
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2025-04-16T15:44:54
DS_gzbvdicu231p_0
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2025-04-16T21:38:17
DS_gzbvdicu231p_0
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2025-04-16T19:05:49
DS_gzbvdicu231p_0
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2025-04-16T16:54:17
DS_gzbvdicu231p_0
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DFT-PBE
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PO_4863497136680843772747265
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2025-04-16T19:02:23
DS_gzbvdicu231p_0
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VASP
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2025-04-16T22:03:29
DS_gzbvdicu231p_0
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DFT-PBE
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2025-04-16T18:40:27
DS_gzbvdicu231p_0
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VASP
DFT-PBE
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PO_4872539101424908833621100
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2025-04-16T21:57:13
DS_gzbvdicu231p_0
1
VASP
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PO_4893139129739174771286084
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2025-04-17T18:26:41
DS_gzbvdicu231p_0
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2025-04-16T17:43:28
DS_gzbvdicu231p_0
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2025-04-17T18:06:06
DS_gzbvdicu231p_0
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data/MD/9926/MD_3140906615584827818889926.json
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PO_4875215193679875572250947
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2025-04-16T21:21:56
DS_gzbvdicu231p_0
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VASP
DFT-PBE
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PO_4874691114254620524827887
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2025-04-16T21:38:17
DS_gzbvdicu231p_0
1
VASP
DFT-PBE
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data/MD/9926/MD_3140906615584827818889926.json
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PO_4874592273002018113406541
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2025-04-16T18:26:59
DS_gzbvdicu231p_0
1
VASP
DFT-PBE
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2025-04-16T18:15:45
DS_gzbvdicu231p_0
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2025-04-16T16:03:49
DS_gzbvdicu231p_0
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2025-04-16T16:31:56
DS_gzbvdicu231p_0
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2025-04-16T17:18:25
DS_gzbvdicu231p_0
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2025-04-16T16:01:25
DS_gzbvdicu231p_0
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2025-04-16T18:56:50
DS_gzbvdicu231p_0
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2025-04-16T18:14:17
DS_gzbvdicu231p_0
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2025-04-16T21:37:17
DS_gzbvdicu231p_0
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2025-04-16T16:07:46
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